Compound Detail
CHEMBL3321846
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Basic Information
| ChEMBL ID | CHEMBL3321846 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ONHFEABHFHNJOU-UHFFFAOYSA-N |
6
Targets
6
Activities
2
Assay Types
11
PK Parameters
7
Publications
0
Known Names
Molecular Properties
431.3
MW (Da)
4.38
ALogP
6
HBA
1
HBD
78.8
PSA (Ų)
0.66
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.58
EC50 1 meas. best 8.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| G-protein coupled bile acid receptor 1 CHEMBL5409 | EC50 | 8.41 | 8.41 | 3.9 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 6.58 | 6.58 | 260.0 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 5.89 | 5.89 | 1290.0 | 1 |
| Cytochrome P450 2C19 CHEMBL3622 | IC50 | 4.78 | 4.78 | 16720.0 | 1 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 4.7 | 4.7 | 20000.0 | 1 |
| Cytochrome P450 1A2 CHEMBL3356 | IC50 | 4.7 | 4.7 | 20000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1429.77 | ng.hr.mL-1 | Mus musculus |
| AUC | 397.47 | ng.hr.mL-1 | Mus musculus |
| CL | 58.17 | mL.min-1.kg-1 | Mus musculus |
| CL | 369.17 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 548.14 | nM | Mus musculus |
| F | 13.9 | % | Mus musculus |
| MRT | 0.2 | hr | Mus musculus |
| MRT | 1.97 | hr | Mus musculus |
| T1/2 | 1.45 | hr | Mus musculus |
| T1/2 | 2.83 | hr | Mus musculus |
| Tmax | 1.0 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| G-protein coupled bile acid receptor 1 | EC50 | = | 3.9 | nM | 8.41 | Agonist activity at human TGR5 expressed in HEK293 cells assessed as cAMP level ... | 25082126 |
| Cytochrome P450 3A4 | IC50 | = | 260.0 | nM | 6.58 | Inhibition of CYP3A4 in human liver microsome | 25082126 |
| Cytochrome P450 2C9 | IC50 | = | 1290.0 | nM | 5.89 | Inhibition of CYP2C9 in human liver microsome | 25082126 |
| Cytochrome P450 2C19 | IC50 | = | 16720.0 | nM | 4.78 | Inhibition of CYP2C19 in human liver microsome | 25082126 |
| Cytochrome P450 1A2 | IC50 | = | 20000.0 | nM | 4.7 | Inhibition of CYP1A2 in human liver microsome | 25082126 |
| Cytochrome P450 2D6 | IC50 | = | 20000.0 | nM | 4.7 | Inhibition of CYP2D6 in human liver microsome | 25082126 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25082126 | 10.1016/j.bmcl.2014.07.026 | Mus musculus | 13 |
| 25082126 | 10.1016/j.bmcl.2014.07.026 | Cytochrome P450 3A4 | 1 |
| 25082126 | 10.1016/j.bmcl.2014.07.026 | Cytochrome P450 1A2 | 1 |
| 25082126 | 10.1016/j.bmcl.2014.07.026 | Cytochrome P450 2C9 | 1 |
| 25082126 | 10.1016/j.bmcl.2014.07.026 | Cytochrome P450 2C19 | 1 |
| 25082126 | 10.1016/j.bmcl.2014.07.026 | Cytochrome P450 2D6 | 1 |
| 25082126 | 10.1016/j.bmcl.2014.07.026 | G-protein coupled bile acid receptor 1 | 1 |
Data from ChEMBL 36 via Core Engine